[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)indol-2-yl]methyl]phenyl]-(3,3-dimethylazetidin-1-yl)methanone

C24H23Cl2F3N2O — CID 146493803

IUPAC[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)indol-2-yl]methyl]phenyl]-(3,3-dimethylazetidin-1-yl)methanone
SMILESCc1cc(C(F)(F)F)cc2c1cc(Cc1c(Cl)ccc(C(=O)N3CC(C)(C)C3)c1Cl)n2C
InChIInChI=1S/C24H23Cl2F3N2O/c1-13-7-14(24(27,28)29)8-20-17(13)9-15(30(20)4)10-18-19(25)6-5-16(21(18)26)22(32)31-11-23(2,3)12-31/h5-9H,10-12H2,1-4H3
InChIKeyHUKPXRCVJHZLCR-UHFFFAOYSA-N
MW483.36 g/mol
LogP6.89
Rot. Bonds3

About [2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)indol-2-yl]methyl]phenyl]-(3,3-dimethylazetidin-1-yl)methanone

[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)indol-2-yl]methyl]phenyl]-(3,3-dimethylazetidin-1-yl)methanone (PubChem CID 146493803) has the molecular formula C24H23Cl2F3N2O and a molecular weight of 483.36 g/mol. Its IUPAC name is [2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)indol-2-yl]methyl]phenyl]-(3,3-dimethylazetidin-1-yl)methanone.

Molecular Properties

Compound Name[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)indol-2-yl]methyl]phenyl]-(3,3-dimethylazetidin-1-yl)methanone
PubChem CID146493803
Molecular FormulaC24H23Cl2F3N2O
Molecular Weight483.36 g/mol
Exact Mass482.11
IUPAC Name[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)indol-2-yl]methyl]phenyl]-(3,3-dimethylazetidin-1-yl)methanone
SMILESCc1cc(C(F)(F)F)cc2c1cc(Cc1c(Cl)ccc(C(=O)N3CC(C)(C)C3)c1Cl)n2C
InChIInChI=1S/C24H23Cl2F3N2O/c1-13-7-14(24(27,28)29)8-20-17(13)9-15(30(20)4)10-18-19(25)6-5-16(21(18)26)22(32)31-11-23(2,3)12-31/h5-9H,10-12H2,1-4H3
InChIKeyHUKPXRCVJHZLCR-UHFFFAOYSA-N
XLogP6.89
TPSA25.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.36
LogP ≤ 56.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-[1-[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)indol-2-yl]methyl]benzoyl]-3,3-difluoropiperidin-4-yl]ethanone
CID 161446437
1-[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)indol-2-yl]methyl]benzoyl]-3,6-dihydro-2H-pyridine-3-carboxylic acid
CID 146494254
1-[1-[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)indol-2-yl]methyl]benzoyl]-3-fluoropiperidin-4-yl]ethanone
CID 158087129
3-[1-[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)indol-2-yl]methyl]benzoyl]piperidin-4-yl]butan-2-one
CID 158667689
1-[2,4-dichloro-3-[[6-(1,1-difluoroprop-2-enyl)-1,4-dimethylindol-2-yl]methyl]benzoyl]-4-methylpiperidine-4-carboxylic acid
CID 145206433
[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)indol-2-yl]methyl]phenyl]-[4-[hydroxy(methoxy)methyl]-2-azabicyclo[2.2.0]hexan-2-yl]methanone
CID 162613850
2-[[2,6-dichloro-3-(morpholine-4-carbonyl)phenyl]methyl]-1,4-dimethylindole-6-carbaldehyde
CID 146493931
3-[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)indol-2-yl]methyl]phenoxy]cyclobutane-1-carboxylate
CID 154501026
1-[2,4-dichloro-3-[[6-(2,2-difluoroethyl)-1,4-dimethylindol-2-yl]methyl]benzoyl]piperidine-4-carboxylic acid
CID 146494076
1-[3-[4-[2,4-dichloro-3-[[1-methyl-6-(trifluoromethyl)indol-2-yl]methyl]benzoyl]piperazin-1-yl]cyclobutyl]ethanone
CID 160692434
3-[4-[[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)indol-2-yl]methyl]phenyl]methyl]piperazin-1-yl]cyclobutane-1-carboxylic acid
CID 172755238
2,4-dichloro-3-[(1,4-dimethyl-6-nitrosoindol-2-yl)methyl]benzoic acid
CID 146494487

Frequently Asked Questions

What is the IUPAC name of [2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)indol-2-yl]methyl]phenyl]-(3,3-dimethylazetidin-1-yl)methanone?
The IUPAC name of [2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)indol-2-yl]methyl]phenyl]-(3,3-dimethylazetidin-1-yl)methanone (CID 146493803) is [2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)indol-2-yl]methyl]phenyl]-(3,3-dimethylazetidin-1-yl)methanone.
What is the SMILES notation for [2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)indol-2-yl]methyl]phenyl]-(3,3-dimethylazetidin-1-yl)methanone?
The canonical SMILES for [2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)indol-2-yl]methyl]phenyl]-(3,3-dimethylazetidin-1-yl)methanone is Cc1cc(C(F)(F)F)cc2c1cc(Cc1c(Cl)ccc(C(=O)N3CC(C)(C)C3)c1Cl)n2C.
What is the InChIKey of [2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)indol-2-yl]methyl]phenyl]-(3,3-dimethylazetidin-1-yl)methanone?
The InChIKey is HUKPXRCVJHZLCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23Cl2F3N2O/c1-13-7-14(24(27,28)29)8-20-17(13)9-15(30(20)4)10-18-19(25)6-5-16(21(18)26)22(32)31-11-23(2,3)12-31/h5-9H,10-12H2,1-4H3.
What are the key properties of [2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)indol-2-yl]methyl]phenyl]-(3,3-dimethylazetidin-1-yl)methanone?
[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)indol-2-yl]methyl]phenyl]-(3,3-dimethylazetidin-1-yl)methanone has a molecular weight of 483.36 g/mol, XLogP of 6.89, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)indol-2-yl]methyl]phenyl]-(3,3-dimethylazetidin-1-yl)methanone is sourced from PubChem (CID 146493803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).